CID 19079

2-(octylthio)ethanol

Structural Information

Molecular Formula
C10H22OS
SMILES
CCCCCCCCSCCO
InChI
InChI=1S/C10H22OS/c1-2-3-4-5-6-7-9-12-10-8-11/h11H,2-10H2,1H3
InChIKey
KXPXKNBDCUOENF-UHFFFAOYSA-N
Compound name
2-octylsulfanylethanol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

11997
Patents

190.13913 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.14641 145.7
[M+Na]+ 213.12835 150.9
[M-H]- 189.13185 144.0
[M+NH4]+ 208.17295 165.5
[M+K]+ 229.10229 148.1
[M+H-H2O]+ 173.13639 140.4
[M+HCOO]- 235.13733 161.5
[M+CH3COO]- 249.15298 182.5
[M+Na-2H]- 211.11380 146.7
[M]+ 190.13858 150.1
[M]- 190.13968 150.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe